Fig. 2: Phase stability and structural energies of MPd5I2. | npj 2D Materials and Applications

Fig. 2: Phase stability and structural energies of MPd5I2.

From: Design and predict tetragonal van der Waals layered quantum materials of MPd5I2 (M=Ga, In and 3d transition metals)

Fig. 2

a Volume per atom of the fully relaxed elemental, binary and ternary compounds in PBEsol are compared to available experimental data with the mean absolute percentage errors (MAPE) listed. b Same comparison for optB86b. c–l The calculated phase stability and structural energies of MPd5I2 (M=Al, Ga, In, Ti, V, Cr, Mn, Fe, Co, and Ni) in optB86b. The compounds on the ground state hull are labeled as green dots. The MPd5I2 are indicated with arrows and their respective hull energies are listed in parenthesis.

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